EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	2V16EO95H1
EPA CompTox	DTXSID2021602

Keyword(s):

Indoor Environment Substances ; Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

2V16EO95H1

EPA CompTox

DTXSID2021602


InChI Key	IPCSVZSSVZVIGE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(O)=O
InChI	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

InChI Key

IPCSVZSSVZVIGE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(O)=O

InChI

InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H32O2
Molecular Weight	256.24
AlogP	5.55
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	37.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H32O2

Molecular Weight

256.24

AlogP

5.55

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

37.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	57-10-3
NORMAN SUSDAT
FDA SRS	2V16EO95H1
PubChem	985
ChemSpider	960.0

Resources

Reference

CAS NUMBER

57-10-3

NORMAN SUSDAT

FDA SRS

2V16EO95H1

PubChem

985

ChemSpider

960.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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